N-[2-[4-[butanoyl-[6-(3-phenylphenyl)pyrimidin-4-yl]amino]-N-ethylanilino]ethyl]butanamide

C34H39N5O2 — CID 59035110

IUPACN-[2-[4-[butanoyl-[6-(3-phenylphenyl)pyrimidin-4-yl]amino]-N-ethylanilino]ethyl]butanamide
SMILESCCCC(=O)NCCN(CC)c1ccc(N(C(=O)CCC)c2cc(-c3cccc(-c4ccccc4)c3)ncn2)cc1
InChIInChI=1S/C34H39N5O2/c1-4-11-33(40)35-21-22-38(6-3)29-17-19-30(20-18-29)39(34(41)12-5-2)32-24-31(36-25-37-32)28-16-10-15-27(23-28)26-13-8-7-9-14-26/h7-10,13-20,23-25H,4-6,11-12,21-22H2,1-3H3,(H,35,40)
InChIKeyINRDDHAXRMKVGU-UHFFFAOYSA-N
MW549.72 g/mol
LogP7.02
Rot. Bonds13

About N-[2-[4-[butanoyl-[6-(3-phenylphenyl)pyrimidin-4-yl]amino]-N-ethylanilino]ethyl]butanamide

N-[2-[4-[butanoyl-[6-(3-phenylphenyl)pyrimidin-4-yl]amino]-N-ethylanilino]ethyl]butanamide (PubChem CID 59035110) has the molecular formula C34H39N5O2 and a molecular weight of 549.72 g/mol. Its IUPAC name is N-[2-[4-[butanoyl-[6-(3-phenylphenyl)pyrimidin-4-yl]amino]-N-ethylanilino]ethyl]butanamide.

Molecular Properties

Compound NameN-[2-[4-[butanoyl-[6-(3-phenylphenyl)pyrimidin-4-yl]amino]-N-ethylanilino]ethyl]butanamide
PubChem CID59035110
Molecular FormulaC34H39N5O2
Molecular Weight549.72 g/mol
Exact Mass549.31
IUPAC NameN-[2-[4-[butanoyl-[6-(3-phenylphenyl)pyrimidin-4-yl]amino]-N-ethylanilino]ethyl]butanamide
SMILESCCCC(=O)NCCN(CC)c1ccc(N(C(=O)CCC)c2cc(-c3cccc(-c4ccccc4)c3)ncn2)cc1
InChIInChI=1S/C34H39N5O2/c1-4-11-33(40)35-21-22-38(6-3)29-17-19-30(20-18-29)39(34(41)12-5-2)32-24-31(36-25-37-32)28-16-10-15-27(23-28)26-13-8-7-9-14-26/h7-10,13-20,23-25H,4-6,11-12,21-22H2,1-3H3,(H,35,40)
InChIKeyINRDDHAXRMKVGU-UHFFFAOYSA-N
XLogP7.02
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[butanoyl-[6-(3-phenylphenyl)pyrimidin-4-yl]amino]-N-ethylanilino]ethyl]butanamide?
The IUPAC name of N-[2-[4-[butanoyl-[6-(3-phenylphenyl)pyrimidin-4-yl]amino]-N-ethylanilino]ethyl]butanamide (CID 59035110) is N-[2-[4-[butanoyl-[6-(3-phenylphenyl)pyrimidin-4-yl]amino]-N-ethylanilino]ethyl]butanamide.
What is the SMILES notation for N-[2-[4-[butanoyl-[6-(3-phenylphenyl)pyrimidin-4-yl]amino]-N-ethylanilino]ethyl]butanamide?
The canonical SMILES for N-[2-[4-[butanoyl-[6-(3-phenylphenyl)pyrimidin-4-yl]amino]-N-ethylanilino]ethyl]butanamide is CCCC(=O)NCCN(CC)c1ccc(N(C(=O)CCC)c2cc(-c3cccc(-c4ccccc4)c3)ncn2)cc1.
What is the InChIKey of N-[2-[4-[butanoyl-[6-(3-phenylphenyl)pyrimidin-4-yl]amino]-N-ethylanilino]ethyl]butanamide?
The InChIKey is INRDDHAXRMKVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O2/c1-4-11-33(40)35-21-22-38(6-3)29-17-19-30(20-18-29)39(34(41)12-5-2)32-24-31(36-25-37-32)28-16-10-15-27(23-28)26-13-8-7-9-14-26/h7-10,13-20,23-25H,4-6,11-12,21-22H2,1-3H3,(H,35,40).
What are the key properties of N-[2-[4-[butanoyl-[6-(3-phenylphenyl)pyrimidin-4-yl]amino]-N-ethylanilino]ethyl]butanamide?
N-[2-[4-[butanoyl-[6-(3-phenylphenyl)pyrimidin-4-yl]amino]-N-ethylanilino]ethyl]butanamide has a molecular weight of 549.72 g/mol, XLogP of 7.02, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[butanoyl-[6-(3-phenylphenyl)pyrimidin-4-yl]amino]-N-ethylanilino]ethyl]butanamide is sourced from PubChem (CID 59035110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).